K788-6680 Screening compound: 4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-(3-methylbutyl)benzamide

K788-6680 Screening compound: 4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-(3-methylbutyl)benzamide
K788-6680 Screening compound: 4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-(3-methylbutyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6680
4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-(3-methylbutyl)benzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-6680

Molecular Formula

C28H27FN2O3 (C28 H27 FN2 O3)

Compound Name

4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-(3-methylbutyl)benzamide

IUPAC name

4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzoxazin-2-ylidene]methyl}-N-(3-methylbutyl)benzamide

SMILES

CC(C)CCNC(c1ccc(/C=C2/Oc(cccc3)c3N(Cc(cccc3)c3F)C2=O)cc1)=O

InChI

InChI=1S/C28H27FN2O3/c1-19(2)15-16-30-27(32)21-13-11-20(12-14-21)17-26-28(33)31(18-22-7-3-4-8-23(22)29)24-9-5-6-10-25(24)34-26/h3-14,17,19H,15-16,18H2,1-2H3,(H,30,32)

InChI Key

XSNOITNUFNJNKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.678

Distribution Coefficient, logD

5.678

Water Solubility, LogSw

-5.59

Polar Surface Area

47.559

Acid Dissociation Constant (pKa)

12.75

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

K788-6680 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K788-6680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6680?
Check Price and Availability of K788-6680, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K788-6680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6680
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K788-6680 available by request